"CRYSTAL STRUCTURE, HIRSHFELD SURFACE ANALYSIS AND ENERGY FRAMEWORK STUDY OF THE NITRONE N-BENZYLIDENE-N-BUTYLAMINO-4-Β-PYRIDYL-N-OXIDE"

Gerzon E. Delgado; Asiloé J. Mora; Ali Bahsas; Vladimir V. Koustnetzov; Cecilia Chacón; Jonathan Cisterna; Alejandro Cárdenas; Iván Brito

Keywords: x-ray crystal structure, hydrogen bonds, 1,3-dipolar cycloaddition, hirshfeld, nitrone

Abstract

"ABSTRACT The title compound, C16H16N2O, a potential antiparasitic agent, crystallizes in the orthorhombic Pca21 space group with unit cell parameters a= 9.912(1) Å, b= 9.035(1) Å, c= 15.681(2) Å. The crystalline structure is stabilized by weak C---H⋯O and C--H⋯Cg(π) interactions among neighboring molecules producing an efficient packing with 66.0% of occupied space. The C--H⋯O hydrogen bond keeps the molecules linked into supramolecular chains propagating along the a axis direction with a graph-set notation C(4), which are reinforced by C--H⋯Cg(π) interactions. Hirshfeld surface analysis of the intermolecular contacts reveal that the most important contributions for the crystal packing are from H⋯H (55.2%) and H⋯C/C⋯H (27.1%) interactions. Energy framework calculations suggest that the contacts formed between molecules are slightly dispersive in nature."

Más información

Título según SCIELO: "CRYSTAL STRUCTURE, HIRSHFELD SURFACE ANALYSIS AND ENERGY FRAMEWORK STUDY OF THE NITRONE N-BENZYLIDENE-N-BUTYLAMINO-4-Β-PYRIDYL-N-OXIDE"
Volumen: 65
Número: 3
Fecha de publicación: 2020
Página de inicio: 4865
Página final: 4869
Idioma: en
DOI:

10.4067/S0717-97072020000304865

Notas: SCIELO